3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine

C24H24N6O4S2 — CID 59860238

IUPAC3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(-c3ccc4nccc(-c5ccncc5)c4c3)cnc2N)CC1
InChIInChI=1S/C24H24N6O4S2/c1-35(31,32)29-10-12-30(13-11-29)36(33,34)23-15-19(16-28-24(23)25)18-2-3-22-21(14-18)20(6-9-27-22)17-4-7-26-8-5-17/h2-9,14-16H,10-13H2,1H3,(H2,25,28)
InChIKeyNKWVKRVRPXVWCR-UHFFFAOYSA-N
MW524.63 g/mol
LogP2.21
Rot. Bonds5

About 3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine

3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine (PubChem CID 59860238) has the molecular formula C24H24N6O4S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine
PubChem CID59860238
Molecular FormulaC24H24N6O4S2
Molecular Weight524.63 g/mol
Exact Mass524.13
IUPAC Name3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(-c3ccc4nccc(-c5ccncc5)c4c3)cnc2N)CC1
InChIInChI=1S/C24H24N6O4S2/c1-35(31,32)29-10-12-30(13-11-29)36(33,34)23-15-19(16-28-24(23)25)18-2-3-22-21(14-18)20(6-9-27-22)17-4-7-26-8-5-17/h2-9,14-16H,10-13H2,1H3,(H2,25,28)
InChIKeyNKWVKRVRPXVWCR-UHFFFAOYSA-N
XLogP2.21
TPSA139.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine?
The IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine (CID 59860238) is 3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine.
What is the SMILES notation for 3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine?
The canonical SMILES for 3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine is CS(=O)(=O)N1CCN(S(=O)(=O)c2cc(-c3ccc4nccc(-c5ccncc5)c4c3)cnc2N)CC1.
What is the InChIKey of 3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine?
The InChIKey is NKWVKRVRPXVWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S2/c1-35(31,32)29-10-12-30(13-11-29)36(33,34)23-15-19(16-28-24(23)25)18-2-3-22-21(14-18)20(6-9-27-22)17-4-7-26-8-5-17/h2-9,14-16H,10-13H2,1H3,(H2,25,28).
What are the key properties of 3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine?
3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine has a molecular weight of 524.63 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine is sourced from PubChem (CID 59860238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).